8273164 -OEChem-05211315303D 46 48 0 0 0 0 0 0 0999 V2000 -3.9045 1.7122 0.0599 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8370 -0.5822 -0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4771 -1.7489 1.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6051 -0.8475 -0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 2.4492 1.3469 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8627 0.5764 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 0.6813 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7605 -0.4241 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5328 1.9474 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.5711 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 -1.1568 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 -0.5359 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 0.0322 -1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -1.1391 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 0.0497 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -0.5173 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 0.4305 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9773 0.2879 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3315 0.7490 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 -0.6007 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6743 1.1583 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9899 -1.5731 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6643 0.1758 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3288 -1.1728 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 -0.9246 2.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 1.5442 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7284 0.2072 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 1.4338 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 1.0002 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 -1.4276 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9153 -0.1291 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7418 -0.4884 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6944 2.3540 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9156 2.6589 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5049 1.8848 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 0.4841 -2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 -1.5994 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 0.5220 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 -1.3605 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9437 2.2094 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7391 -2.6294 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7099 0.4712 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1124 -1.9228 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -0.5737 3.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4322 -0.0707 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 -1.5240 3.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 25 1 0 0 0 0 4 18 2 0 0 0 0 4 20 1 0 0 0 0 5 26 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 8273164 > 0.8 > 1 62 56 49 42 54 29 65 38 70 48 86 63 87 58 47 50 85 66 27 16 59 20 72 43 61 25 83 52 5 13 68 76 12 14 41 57 80 31 78 18 39 11 81 64 7 32 34 53 60 24 45 84 67 79 8 30 40 74 55 9 46 15 4 75 73 44 69 19 71 21 10 6 26 88 36 2 37 51 22 33 77 3 23 35 28 17 82 > 31 1 -0.08 10 0.08 11 0.08 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.18 17 0.11 18 0.33 19 0.04 2 -0.36 20 0.23 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.49 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.56 7 0.28 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 8 9 hydrophobe 5 1 4 18 19 20 rings 6 10 11 12 13 14 15 rings 6 19 20 21 22 23 24 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 007E3D0C00000001 > 83.1873 > 40.675 > 10050765 1 17912373034771460374 10165383 225 16415761942743900980 10674148 151 9727634986883864364 11315181 36 18131355211761770129 11524674 6 13767930139124257305 12236239 1 18261111850687071391 12516196 113 18060701684902452113 12596602 18 18335137570981485824 12730499 353 16343703218681402318 13073987 5 16805878485988482389 13533116 47 17749383720409074954 13540713 4 14547305844618614934 13914758 101 17095520677819900316 14251764 18 17676204671444082391 15183329 4 16370445548976394927 15419008 47 17346876728326788849 1577012 14 18114460077055116491 18335252 98 18131075934706255887 18681886 176 18411983576718164214 20105231 36 13326579583128577469 20511986 3 17967522467814968523 21033648 29 15984246428338755323 21150785 3 17704072901809545909 21792961 116 16415490316301377406 221357 26 14620795986084545914 22224240 67 17385723625893639914 23536379 177 17385443190341219423 23559900 14 18410570734879605617 300161 21 18040716948449573623 3004659 81 18260552195258474199 3178227 256 15410896254222430414 335352 9 18342734106310123181 3411729 13 18057030513987620897 34797466 226 17632585963656212276 4073 2 16950856915056458979 4325135 7 18413109467618509949 4340502 62 16805323297436824842 5104073 3 16806155541428404388 5486654 2 18342738520091175650 5758199 1 17894914044643302234 67856867 119 18187370982057460733 > 517.22 22.6 1.76 1.33 0.37 0.57 0.56 1.63 -2.06 -0.17 0.57 2.01 -0.24 -0.84 > 1098.866 > 290.7 > 2 5 10 $$$$